(1s,3s)-3-aminocyclobutane-1-carboxylic acid hydrochloride

• ChemBase ID: 256784
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: C(=O)([C@@H]1C[C@@H](C1)N)O.Cl
• Canonical SMILES: N[C@@H]1C[C@@H](C1)C(=O)O.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c6-4-1-3(2-4)5(7)8;/h3-4H,1-2,6H2,(H,7,8);1H/t3-,4+
• InChIKey: DWZUMNAIAFBWKB-HKTIBRIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s)-3-aminocyclobutane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1s,3s)-3-aminocyclobutane-1-carboxylic acid hydrochloride
• Synonyms: 3-aminocyclobutane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971691
• PubChem SID: 164312694
• PubChem CID: 43423989

CALCULATED PROPERTIES

• Acid pKa: 4.2333984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7740116
• LogD (pH = 7.4): -2.7559044
• Log P: -2.7559273
• Molar Refractivity: 27.9709 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%